[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 523432
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H33N3O3/c1-16(2)27-20-6-4-17(5-7-20)21(26)24-13-18(19(14-24)15-25)12-23-10-8-22(3)9-11-23/h4-7,16,18-19,25H,8-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: YNAVCOZEHRRDND-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-isopropoxybenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(4-isopropoxybenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.101171
• LogD (pH = 7.4): -0.35150605
• Log P: 0.7883154
• 摩尔折射率: 108.4813 cm^3
• 极化性: 41.831787 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.36
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6